2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

C12H11ClF2N4O2 — CID 166378484

IUPAC2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(N3C[C@@H](F)[C@H](F)C3)nc(Cl)nc21
InChIInChI=1S/C12H11ClF2N4O2/c13-12-16-10-6(1-2-18(10)5-9(20)21)11(17-12)19-3-7(14)8(15)4-19/h1-2,7-8H,3-5H2,(H,20,21)/t7-,8-/m1/s1
InChIKeyNJRRMWKDSJWMON-HTQZYQBOSA-N
MW316.70 g/mol
LogP1.67
Rot. Bonds3

About 2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (PubChem CID 166378484) has the molecular formula C12H11ClF2N4O2 and a molecular weight of 316.70 g/mol. Its IUPAC name is 2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
PubChem CID166378484
Molecular FormulaC12H11ClF2N4O2
Molecular Weight316.70 g/mol
Exact Mass316.05
IUPAC Name2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(N3C[C@@H](F)[C@H](F)C3)nc(Cl)nc21
InChIInChI=1S/C12H11ClF2N4O2/c13-12-16-10-6(1-2-18(10)5-9(20)21)11(17-12)19-3-7(14)8(15)4-19/h1-2,7-8H,3-5H2,(H,20,21)/t7-,8-/m1/s1
InChIKeyNJRRMWKDSJWMON-HTQZYQBOSA-N
XLogP1.67
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (CID 166378484) is 2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is O=C(O)Cn1ccc2c(N3C[C@@H](F)[C@H](F)C3)nc(Cl)nc21.
What is the InChIKey of 2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The InChIKey is NJRRMWKDSJWMON-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H11ClF2N4O2/c13-12-16-10-6(1-2-18(10)5-9(20)21)11(17-12)19-3-7(14)8(15)4-19/h1-2,7-8H,3-5H2,(H,20,21)/t7-,8-/m1/s1.
What are the key properties of 2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid has a molecular weight of 316.70 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is sourced from PubChem (CID 166378484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).